REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1jxd_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANATVKMGSD SGALVFEPST VTIKAGEEVK WVNNKLSPHN IVFAADGVDA DATA SEQUENCE DTAAKLSHKG LAFAAGESFT STFTEPGTYT YYCEPHRGAG MVGKVVVD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 4.288 4.320 -0.053 0.000 0.244 1 A C 0.000 177.536 177.584 -0.081 0.000 1.274 1 A CA 0.000 52.005 52.037 -0.054 0.000 0.836 1 A CB 0.000 18.975 19.000 -0.041 0.000 0.831 2 N N 2.659 121.295 118.700 -0.107 0.000 2.508 2 N HA 0.072 4.825 4.740 -0.190 -0.127 0.264 2 N C 0.419 175.825 175.510 -0.175 0.000 1.216 2 N CA -0.621 52.328 53.050 -0.168 0.000 0.943 2 N CB 0.546 38.920 38.487 -0.189 0.000 1.113 2 N HN -0.242 8.083 8.380 -0.092 0.000 0.447 3 A N 0.791 123.474 122.820 -0.229 0.000 2.386 3 A HA 0.052 4.283 4.320 -0.148 0.000 0.248 3 A C -0.796 176.616 177.584 -0.287 0.000 1.082 3 A CA 0.003 51.910 52.037 -0.216 0.000 0.789 3 A CB 0.659 19.540 19.000 -0.200 0.000 1.025 3 A HN 0.185 8.160 8.150 -0.292 0.000 0.490 4 T N 3.277 117.695 114.554 -0.227 0.000 2.847 4 T HA 0.536 4.893 4.350 -0.306 -0.190 0.291 4 T C -0.672 173.902 174.700 -0.210 0.000 0.998 4 T CA -0.384 61.579 62.100 -0.229 0.000 0.967 4 T CB 1.285 70.075 68.868 -0.131 0.000 0.954 4 T HN -0.071 8.071 8.240 -0.164 0.000 0.441 5 V N 8.121 127.844 119.914 -0.319 0.000 2.834 5 V HA 0.335 4.579 4.120 -0.035 -0.144 0.313 5 V C -1.472 174.633 176.094 0.018 0.000 1.060 5 V CA -1.677 60.539 62.300 -0.141 0.000 0.989 5 V CB 3.027 34.697 31.823 -0.254 0.000 1.041 5 V HN 0.815 8.699 8.190 -0.509 0.000 0.459 6 K N 1.223 121.692 120.400 0.116 0.000 2.345 6 K HA 0.667 5.231 4.320 0.117 -0.175 0.255 6 K C 0.121 176.788 176.600 0.112 0.000 0.934 6 K CA -2.274 54.077 56.287 0.106 0.000 0.801 6 K CB 2.078 34.599 32.500 0.035 0.000 1.137 6 K HN 0.789 9.121 8.250 0.137 0.000 0.424 7 M N 4.899 124.529 119.600 0.051 0.000 3.442 7 M HA -0.198 4.056 4.480 -0.376 0.000 0.232 7 M C -1.031 175.010 176.300 -0.431 0.000 1.508 7 M CA 0.447 55.595 55.300 -0.253 0.000 1.647 7 M CB -1.952 30.529 32.600 -0.198 0.000 1.126 7 M HN 0.544 8.884 8.290 0.083 0.000 0.557 8 G N -0.075 108.522 108.800 -0.339 0.000 2.592 8 G HA2 -0.183 3.859 3.960 -0.269 0.000 0.685 8 G HA3 -0.183 3.664 3.960 -0.187 0.000 0.685 8 G C -0.832 174.011 174.900 -0.094 0.000 1.278 8 G CA -0.983 43.979 45.100 -0.231 0.000 0.822 8 G HN -0.214 7.878 8.290 -0.250 0.048 0.652 9 S N -0.682 114.979 115.700 -0.066 0.000 2.560 9 S HA -0.110 4.347 4.470 -0.022 0.000 0.284 9 S C 0.634 175.221 174.600 -0.022 0.000 1.327 9 S CA 0.102 58.283 58.200 -0.032 0.000 1.055 9 S CB 0.996 64.181 63.200 -0.026 0.000 0.868 9 S HN 0.499 8.761 8.310 -0.080 0.000 0.506 10 D N 3.039 123.431 120.400 -0.013 0.000 2.662 10 D HA 0.053 4.689 4.640 -0.007 0.000 0.228 10 D C -0.928 175.367 176.300 -0.009 0.000 1.093 10 D CA 0.160 54.154 54.000 -0.008 0.000 1.075 10 D CB -2.292 38.504 40.800 -0.006 0.000 1.122 10 D HN 0.301 8.664 8.370 -0.010 0.000 0.475 11 S N 0.113 115.807 115.700 -0.011 0.000 6.311 11 S HA 0.188 4.652 4.470 -0.010 0.000 0.100 11 S C -0.586 174.006 174.600 -0.014 0.000 1.196 11 S CA 0.455 58.648 58.200 -0.012 0.000 1.375 11 S CB 0.739 63.931 63.200 -0.012 0.000 1.972 11 S HN 0.270 8.505 8.310 -0.012 0.068 0.578 12 G N 1.039 109.828 108.800 -0.018 0.000 4.300 12 G HA2 -0.066 3.883 3.960 -0.018 0.000 0.230 12 G HA3 -0.066 3.882 3.960 -0.021 0.000 0.230 12 G C -2.314 172.567 174.900 -0.031 0.000 3.208 12 G CA 0.798 45.885 45.100 -0.022 0.000 0.792 12 G HN -0.665 7.613 8.290 -0.020 0.000 0.307 13 A N 0.424 123.221 122.820 -0.038 0.000 2.381 13 A HA 0.411 4.697 4.320 -0.056 0.000 0.299 13 A C -1.709 175.827 177.584 -0.079 0.000 1.049 13 A CA -1.156 50.850 52.037 -0.052 0.000 0.715 13 A CB 2.265 21.241 19.000 -0.040 0.000 1.222 13 A HN 0.391 8.519 8.150 -0.036 0.000 0.428 14 L N 2.151 123.307 121.223 -0.110 0.000 2.401 14 L HA 0.175 4.389 4.340 -0.209 0.000 0.283 14 L C -1.345 175.413 176.870 -0.186 0.000 1.151 14 L CA 0.171 54.903 54.840 -0.182 0.000 0.942 14 L CB -1.366 40.570 42.059 -0.204 0.000 1.283 14 L HN 0.200 8.365 8.230 -0.108 0.000 0.442 15 V N -4.229 115.575 119.914 -0.184 0.000 2.709 15 V HA 0.448 4.531 4.120 -0.060 0.000 0.308 15 V C -1.421 174.594 176.094 -0.132 0.000 1.062 15 V CA -3.113 59.126 62.300 -0.101 0.000 0.901 15 V CB 3.407 35.220 31.823 -0.018 0.000 1.003 15 V HN -0.610 7.470 8.190 -0.183 0.000 0.425 16 F N 4.184 124.129 119.950 -0.008 0.000 2.472 16 F HA 0.117 4.853 4.527 0.088 -0.157 0.364 16 F C -0.120 175.721 175.800 0.069 0.000 1.090 16 F CA 0.820 58.853 58.000 0.055 0.000 1.188 16 F CB 0.454 39.470 39.000 0.025 0.000 1.105 16 F HN 0.599 9.056 8.300 0.262 0.000 0.536 17 E N 4.461 124.809 120.200 0.246 0.000 2.275 17 E HA 0.462 4.984 4.350 0.154 -0.079 0.270 17 E C -2.597 174.085 176.600 0.138 0.000 0.882 17 E CA -3.919 52.574 56.400 0.155 0.000 0.758 17 E CB 3.629 33.377 29.700 0.081 0.000 1.195 17 E HN 0.006 8.507 8.360 0.234 0.000 0.419 18 P HA 0.220 4.698 4.420 0.097 0.000 0.268 18 P C -1.134 176.277 177.300 0.184 0.000 1.204 18 P CA -0.029 63.140 63.100 0.116 0.000 0.768 18 P CB 1.148 32.895 31.700 0.079 0.000 0.842 19 S N 0.001 115.793 115.700 0.153 0.000 2.481 19 S HA -0.199 4.430 4.470 0.166 -0.060 0.231 19 S C -0.310 174.364 174.600 0.124 0.000 0.996 19 S CA 2.065 60.348 58.200 0.137 0.000 0.942 19 S CB 0.238 63.495 63.200 0.096 0.000 0.768 19 S HN 0.200 8.581 8.310 0.117 0.000 0.520 20 T N 1.976 116.612 114.554 0.137 0.000 2.991 20 T HA 0.540 5.253 4.350 0.193 -0.247 0.303 20 T C -1.133 173.653 174.700 0.144 0.000 1.015 20 T CA -0.343 61.844 62.100 0.147 0.000 1.007 20 T CB 2.803 71.730 68.868 0.099 0.000 1.034 20 T HN -0.715 7.552 8.240 0.125 0.049 0.446 21 V N 2.366 122.388 119.914 0.179 0.000 2.769 21 V HA 0.673 4.853 4.120 0.100 0.000 0.312 21 V C -1.568 174.616 176.094 0.149 0.000 1.061 21 V CA -2.879 59.507 62.300 0.143 0.000 0.931 21 V CB 3.081 34.984 31.823 0.133 0.000 1.010 21 V HN 0.300 8.630 8.190 0.234 0.000 0.433 22 T N 6.959 121.579 114.554 0.109 0.000 2.847 22 T HA 0.912 5.577 4.350 0.124 -0.241 0.291 22 T C -0.668 174.088 174.700 0.093 0.000 0.998 22 T CA -0.378 61.783 62.100 0.102 0.000 0.967 22 T CB 0.649 69.559 68.868 0.070 0.000 0.954 22 T HN 0.069 8.357 8.240 0.081 0.000 0.441 23 I N 2.277 122.924 120.570 0.129 0.000 3.279 23 I HA 0.505 4.708 4.170 0.055 0.000 0.315 23 I C -2.594 173.592 176.117 0.115 0.000 1.187 23 I CA -2.002 59.357 61.300 0.099 0.000 0.953 23 I CB 3.414 41.455 38.000 0.069 0.000 1.279 23 I HN 0.025 8.335 8.210 0.167 0.000 0.465 24 K N 0.432 120.878 120.400 0.076 0.000 2.118 24 K HA 0.269 4.630 4.320 0.068 0.000 0.267 24 K C -0.301 176.353 176.600 0.089 0.000 0.991 24 K CA -1.618 54.710 56.287 0.068 0.000 0.916 24 K CB 1.023 33.545 32.500 0.037 0.000 1.041 24 K HN -0.272 8.172 8.250 0.044 -0.167 0.455 25 A N 2.962 125.830 122.820 0.079 0.000 2.526 25 A HA -0.256 4.383 4.320 0.109 -0.254 0.267 25 A C 1.088 178.709 177.584 0.061 0.000 1.095 25 A CA 1.168 53.253 52.037 0.079 0.000 0.775 25 A CB -1.274 17.760 19.000 0.056 0.000 1.036 25 A HN 0.395 8.490 8.150 0.065 0.095 0.510 26 G N 5.272 114.114 108.800 0.071 0.000 2.278 26 G HA2 -0.373 3.615 3.960 0.046 0.000 0.210 26 G HA3 -0.373 3.607 3.960 0.032 0.000 0.210 26 G C -0.270 174.646 174.900 0.027 0.000 1.000 26 G CA -0.393 44.734 45.100 0.044 0.000 0.635 26 G HN 0.710 8.942 8.290 0.105 0.121 0.495 27 E N 0.294 120.507 120.200 0.022 0.000 2.405 27 E HA 0.043 4.372 4.350 -0.035 0.000 0.253 27 E C -1.533 175.015 176.600 -0.087 0.000 1.257 27 E CA -0.202 56.179 56.400 -0.032 0.000 0.960 27 E CB 1.376 31.051 29.700 -0.043 0.000 1.077 27 E HN -0.248 8.077 8.360 0.048 0.064 0.512 28 E N -1.517 118.572 120.200 -0.185 0.000 2.355 28 E HA 0.670 4.896 4.350 -0.386 -0.108 0.261 28 E C -1.803 174.467 176.600 -0.549 0.000 0.943 28 E CA -1.893 54.315 56.400 -0.320 0.000 0.806 28 E CB 3.550 33.157 29.700 -0.155 0.000 1.286 28 E HN 0.053 8.321 8.360 -0.154 0.000 0.424 29 V N -2.225 117.255 119.914 -0.724 0.000 2.760 29 V HA 0.333 4.221 4.120 -0.616 -0.138 0.309 29 V C -1.886 173.882 176.094 -0.543 0.000 1.077 29 V CA -1.587 60.226 62.300 -0.812 0.000 0.910 29 V CB 3.843 34.835 31.823 -1.385 0.000 1.008 29 V HN 0.595 8.434 8.190 -0.585 0.000 0.424 30 K N 4.592 124.717 120.400 -0.459 0.000 2.123 30 K HA 0.773 5.313 4.320 0.055 -0.187 0.259 30 K C -1.515 174.884 176.600 -0.336 0.000 0.960 30 K CA -1.820 54.354 56.287 -0.189 0.000 0.872 30 K CB 3.627 36.062 32.500 -0.108 0.000 1.079 30 K HN 0.690 8.648 8.250 -0.486 0.000 0.440 31 W N 1.982 123.260 121.300 -0.037 0.000 2.666 31 W HA 0.501 5.364 4.660 0.006 -0.200 0.334 31 W C -0.654 175.818 176.519 -0.077 0.000 1.051 31 W CA -1.355 55.975 57.345 -0.024 0.000 1.224 31 W CB 3.809 33.277 29.460 0.012 0.000 1.405 31 W HN 0.823 9.270 8.180 0.446 0.000 0.513 32 V N 1.792 121.788 119.914 0.136 0.000 2.435 32 V HA 0.151 4.267 4.120 -0.008 0.000 0.290 32 V C -1.383 174.726 176.094 0.024 0.000 1.030 32 V CA -1.817 60.503 62.300 0.034 0.000 0.881 32 V CB 1.834 33.664 31.823 0.012 0.000 0.983 32 V HN 0.815 8.989 8.190 0.150 0.105 0.445 33 N N 7.486 126.162 118.700 -0.039 0.000 2.525 33 N HA -0.160 4.592 4.740 0.020 0.000 0.271 33 N C -1.387 174.130 175.510 0.012 0.000 1.194 33 N CA 0.877 53.918 53.050 -0.015 0.000 0.964 33 N CB 1.169 39.619 38.487 -0.062 0.000 1.126 33 N HN -0.255 8.078 8.380 -0.080 0.000 0.452 34 N N 4.320 123.046 118.700 0.044 0.000 3.379 34 N HA 0.266 5.015 4.740 0.015 0.000 0.197 34 N C -1.032 174.505 175.510 0.045 0.000 1.350 34 N CA 0.736 53.804 53.050 0.031 0.000 1.140 34 N CB 2.542 41.036 38.487 0.012 0.000 1.164 34 N HN 0.268 8.705 8.380 0.094 0.000 0.627 35 K N -1.964 118.482 120.400 0.077 0.000 2.499 35 K HA 0.429 4.762 4.320 0.021 0.000 0.277 35 K C -1.340 175.328 176.600 0.113 0.000 1.025 35 K CA -1.490 54.829 56.287 0.053 0.000 0.900 35 K CB 3.821 36.332 32.500 0.018 0.000 1.494 35 K HN -0.041 8.273 8.250 0.106 0.000 0.442 36 L N -4.507 116.721 121.223 0.007 0.000 3.865 36 L HA -0.361 3.935 4.340 -0.073 0.000 0.408 36 L C -1.458 175.246 176.870 -0.276 0.000 1.209 36 L CA 0.068 54.877 54.840 -0.051 0.000 0.940 36 L CB -2.340 39.729 42.059 0.016 0.000 1.971 36 L HN 0.504 8.721 8.230 -0.021 0.000 0.899 37 S N -2.167 113.370 115.700 -0.272 0.000 2.600 37 S HA 0.077 4.127 4.470 -0.699 0.000 0.265 37 S C -0.780 173.631 174.600 -0.315 0.000 1.325 37 S CA -1.630 56.347 58.200 -0.373 0.000 1.002 37 S CB 0.474 63.576 63.200 -0.163 0.000 0.921 37 S HN -0.514 7.700 8.310 -0.148 0.007 0.554 38 P HA 0.019 4.413 4.420 -0.043 0.000 0.274 38 P C -1.454 175.664 177.300 -0.303 0.000 1.231 38 P CA -0.237 62.779 63.100 -0.140 0.000 0.790 38 P CB 1.249 33.002 31.700 0.089 0.000 0.951 39 H N -1.742 117.401 119.070 0.121 0.000 2.797 39 H HA 0.654 5.272 4.556 0.104 0.000 0.372 39 H C -0.589 174.837 175.328 0.164 0.000 1.168 39 H CA -1.369 54.753 56.048 0.123 0.000 1.163 39 H CB 4.172 33.987 29.762 0.089 0.000 1.778 39 H HN 0.198 8.550 8.280 0.121 0.000 0.551 40 N N -1.577 117.315 118.700 0.320 0.000 2.509 40 N HA 0.277 5.243 4.740 0.377 0.000 0.280 40 N C -1.803 173.876 175.510 0.281 0.000 1.306 40 N CA -1.334 51.898 53.050 0.302 0.000 0.782 40 N CB 2.809 41.431 38.487 0.225 0.000 1.493 40 N HN -0.128 8.456 8.380 0.339 0.000 0.498 41 I N -0.470 120.193 120.570 0.156 0.000 2.428 41 I HA 0.152 4.490 4.170 0.094 -0.111 0.279 41 I C -1.760 174.256 176.117 -0.169 0.000 1.040 41 I CA -0.137 61.122 61.300 -0.069 0.000 1.171 41 I CB 1.209 38.895 38.000 -0.523 0.000 1.312 41 I HN -0.222 8.095 8.210 0.179 0.000 0.470 42 V N 7.153 127.015 119.914 -0.085 0.000 2.334 42 V HA 0.292 4.376 4.120 -0.060 0.000 0.281 42 V C -1.482 174.461 176.094 -0.253 0.000 1.016 42 V CA -1.144 61.123 62.300 -0.054 0.000 0.832 42 V CB 0.224 32.150 31.823 0.171 0.000 0.999 42 V HN 0.955 9.177 8.190 0.053 0.000 0.439 43 F N 9.374 129.248 119.950 -0.127 0.000 2.445 43 F HA 0.085 4.653 4.527 -0.204 -0.163 0.359 43 F C 0.237 175.920 175.800 -0.196 0.000 1.101 43 F CA -0.328 57.581 58.000 -0.153 0.000 1.177 43 F CB 0.678 39.663 39.000 -0.025 0.000 1.110 43 F HN 0.235 8.564 8.300 0.048 0.000 0.522 44 A N 6.433 129.167 122.820 -0.143 0.000 2.371 44 A HA 0.073 4.394 4.320 0.001 0.000 0.257 44 A C -0.595 177.001 177.584 0.020 0.000 1.089 44 A CA -0.483 51.516 52.037 -0.064 0.000 0.794 44 A CB 1.521 20.447 19.000 -0.124 0.000 1.029 44 A HN 0.455 8.445 8.150 -0.267 0.000 0.488 45 A N 2.789 125.612 122.820 0.005 0.000 3.052 45 A HA -0.149 4.126 4.320 -0.075 0.000 0.266 45 A C -0.645 176.895 177.584 -0.074 0.000 1.855 45 A CA -0.374 51.636 52.037 -0.045 0.000 1.473 45 A CB -1.514 17.465 19.000 -0.034 0.000 1.038 45 A HN 0.419 8.581 8.150 0.019 0.000 0.619 46 D N 2.688 123.036 120.400 -0.087 0.000 2.713 46 D HA -0.048 4.571 4.640 -0.036 0.000 0.229 46 D C 0.315 176.549 176.300 -0.110 0.000 1.136 46 D CA -0.883 53.078 54.000 -0.065 0.000 1.010 46 D CB -1.235 39.550 40.800 -0.025 0.000 1.084 46 D HN -0.165 8.112 8.370 -0.078 0.046 0.495 47 G N 2.348 111.081 108.800 -0.111 0.000 2.345 47 G HA2 -0.319 3.587 3.960 -0.091 0.000 0.218 47 G HA3 -0.319 3.565 3.960 -0.128 0.000 0.218 47 G C -0.747 174.046 174.900 -0.178 0.000 1.058 47 G CA -0.194 44.831 45.100 -0.126 0.000 0.632 47 G HN 0.100 8.264 8.290 -0.092 0.071 0.508 48 V N 2.155 121.900 119.914 -0.282 0.000 3.264 48 V HA -0.027 3.906 4.120 -0.311 0.000 0.304 48 V C -1.342 174.613 176.094 -0.232 0.000 1.086 48 V CA -0.867 61.213 62.300 -0.366 0.000 1.090 48 V CB 1.452 32.804 31.823 -0.785 0.000 1.112 48 V HN -0.325 7.593 8.190 -0.307 0.088 0.472 49 D N 2.476 122.763 120.400 -0.189 0.000 2.362 49 D HA -0.043 4.545 4.640 -0.088 0.000 0.242 49 D C 0.549 176.806 176.300 -0.072 0.000 1.132 49 D CA 0.528 54.466 54.000 -0.102 0.000 0.907 49 D CB 0.918 41.675 40.800 -0.073 0.000 1.195 49 D HN -0.139 8.104 8.370 -0.212 0.000 0.429 50 A N 2.985 125.780 122.820 -0.042 0.000 1.865 50 A HA -0.362 3.947 4.320 -0.018 0.000 0.217 50 A C 1.539 179.118 177.584 -0.009 0.000 1.191 50 A CA 3.818 55.843 52.037 -0.020 0.000 0.623 50 A CB -0.574 18.418 19.000 -0.013 0.000 0.826 50 A HN 0.433 8.558 8.150 -0.041 0.000 0.444 51 D N -2.696 117.698 120.400 -0.010 0.000 2.104 51 D HA -0.233 4.404 4.640 -0.005 0.000 0.194 51 D C 2.451 178.755 176.300 0.006 0.000 0.994 51 D CA 3.619 57.616 54.000 -0.004 0.000 0.830 51 D CB -0.795 40.001 40.800 -0.007 0.000 0.959 51 D HN 0.315 8.676 8.370 -0.015 0.000 0.452 52 T N -0.176 114.390 114.554 0.019 0.000 2.708 52 T HA -0.353 4.022 4.350 0.042 0.000 0.266 52 T C 1.231 175.989 174.700 0.097 0.000 1.037 52 T CA 3.379 65.519 62.100 0.067 0.000 1.146 52 T CB -0.242 68.694 68.868 0.114 0.000 0.865 52 T HN -0.322 7.920 8.240 0.003 0.000 0.435 53 A N 0.431 123.306 122.820 0.091 0.000 1.917 53 A HA -0.410 3.997 4.320 0.146 0.000 0.219 53 A C 1.585 179.214 177.584 0.074 0.000 1.182 53 A CA 3.190 55.285 52.037 0.096 0.000 0.633 53 A CB -0.768 18.261 19.000 0.049 0.000 0.819 53 A HN -0.038 8.131 8.150 0.033 0.000 0.448 54 A N -0.986 121.852 122.820 0.031 0.000 1.845 54 A HA -0.346 3.982 4.320 0.013 0.000 0.215 54 A C 2.344 179.904 177.584 -0.039 0.000 1.195 54 A CA 2.838 54.876 52.037 0.002 0.000 0.616 54 A CB -0.802 18.195 19.000 -0.006 0.000 0.832 54 A HN 0.224 8.296 8.150 0.023 0.093 0.443 55 K N -1.334 119.041 120.400 -0.042 0.000 2.097 55 K HA -0.258 4.005 4.320 -0.094 0.000 0.206 55 K C 2.127 178.652 176.600 -0.126 0.000 1.049 55 K CA 2.535 58.776 56.287 -0.076 0.000 0.933 55 K CB -0.008 32.466 32.500 -0.043 0.000 0.717 55 K HN -0.255 7.984 8.250 -0.018 0.000 0.442 56 L N -3.933 117.238 121.223 -0.087 0.000 2.376 56 L HA -0.090 4.213 4.340 -0.062 0.000 0.219 56 L C 0.240 177.078 176.870 -0.054 0.000 1.133 56 L CA 1.346 56.147 54.840 -0.065 0.000 0.816 56 L CB 0.281 42.207 42.059 -0.221 0.000 0.933 56 L HN -0.207 7.982 8.230 -0.051 0.010 0.449 57 S N -2.560 113.096 115.700 -0.075 0.000 2.593 57 S HA -0.060 4.466 4.470 -0.064 -0.094 0.269 57 S C -0.621 173.644 174.600 -0.558 0.000 1.334 57 S CA 1.318 59.424 58.200 -0.158 0.000 1.015 57 S CB 0.937 64.113 63.200 -0.040 0.000 0.912 57 S HN -0.578 7.515 8.310 -0.057 0.183 0.541 58 H N 2.582 121.508 119.070 -0.240 0.000 2.953 58 H HA 0.277 4.577 4.556 -0.426 0.000 0.290 58 H C -0.983 174.215 175.328 -0.217 0.000 1.113 58 H CA -0.387 55.424 56.048 -0.396 0.000 1.454 58 H CB 1.417 30.750 29.762 -0.714 0.000 1.525 58 H HN 0.657 8.840 8.280 -0.162 0.000 0.505 59 K N 3.922 124.275 120.400 -0.077 0.000 2.476 59 K HA 0.051 4.399 4.320 0.046 0.000 0.196 59 K C -0.035 176.568 176.600 0.005 0.000 1.025 59 K CA 0.173 56.457 56.287 -0.005 0.000 1.138 59 K CB -0.000 32.495 32.500 -0.009 0.000 0.860 59 K HN 0.209 8.379 8.250 -0.133 0.000 0.515 60 G N -0.280 108.492 108.800 -0.047 0.000 2.343 60 G HA2 -0.127 3.841 3.960 0.013 0.000 0.254 60 G HA3 -0.127 3.829 3.960 -0.007 0.000 0.254 60 G C -0.910 174.142 174.900 0.253 0.000 1.277 60 G CA -0.381 44.750 45.100 0.052 0.000 0.909 60 G HN -0.159 7.925 8.290 -0.182 0.097 0.502 61 L N 2.935 124.224 121.223 0.110 0.000 2.369 61 L HA -0.145 4.315 4.340 0.199 0.000 0.279 61 L C 0.004 176.915 176.870 0.069 0.000 1.108 61 L CA -0.473 54.415 54.840 0.080 0.000 0.852 61 L CB -0.871 41.108 42.059 -0.134 0.000 1.169 61 L HN 0.100 8.336 8.230 0.011 0.000 0.452 62 A N 6.551 129.508 122.820 0.228 0.000 2.621 62 A HA 0.287 4.629 4.320 0.037 0.000 0.329 62 A C -1.158 176.628 177.584 0.336 0.000 1.458 62 A CA -0.785 51.334 52.037 0.135 0.000 1.052 62 A CB -0.086 18.893 19.000 -0.035 0.000 1.142 62 A HN -0.036 8.279 8.150 0.275 0.000 0.523 63 F N 3.408 123.350 119.950 -0.014 0.000 2.383 63 F HA -0.066 4.444 4.527 -0.027 0.000 0.287 63 F C 0.006 175.791 175.800 -0.025 0.000 1.069 63 F CA -0.864 57.125 58.000 -0.019 0.000 1.402 63 F CB 0.307 39.304 39.000 -0.006 0.000 1.116 63 F HN -0.443 7.975 8.300 0.196 0.000 0.549 64 A N -0.453 122.468 122.820 0.168 0.000 2.454 64 A HA -0.106 4.265 4.320 0.085 0.000 0.260 64 A C -0.790 176.814 177.584 0.034 0.000 1.106 64 A CA -0.430 51.654 52.037 0.079 0.000 0.780 64 A CB 0.471 19.500 19.000 0.049 0.000 1.044 64 A HN -0.153 8.088 8.150 0.151 0.000 0.498 65 A N 4.514 127.349 122.820 0.024 0.000 2.897 65 A HA -0.195 4.128 4.320 0.005 0.000 0.287 65 A C -0.484 177.099 177.584 -0.001 0.000 1.748 65 A CA 0.629 52.670 52.037 0.008 0.000 1.397 65 A CB -2.062 16.942 19.000 0.007 0.000 1.049 65 A HN 0.668 8.836 8.150 0.030 0.000 0.592 66 G N 2.162 110.953 108.800 -0.015 0.000 3.724 66 G HA2 -0.152 3.798 3.960 -0.016 0.000 0.212 66 G HA3 -0.152 3.803 3.960 -0.009 0.000 0.212 66 G C -0.853 174.023 174.900 -0.041 0.000 0.928 66 G CA 0.506 45.595 45.100 -0.019 0.000 0.879 66 G HN 0.091 8.342 8.290 -0.026 0.023 0.424 67 E N 2.622 122.782 120.200 -0.067 0.000 2.384 67 E HA 0.158 4.464 4.350 -0.074 0.000 0.266 67 E C -1.486 174.976 176.600 -0.230 0.000 1.012 67 E CA 0.555 56.877 56.400 -0.130 0.000 0.901 67 E CB 0.862 30.465 29.700 -0.160 0.000 0.967 67 E HN -0.274 7.944 8.360 -0.048 0.113 0.435 68 S N 1.065 116.636 115.700 -0.215 0.000 2.546 68 S HA 0.601 4.982 4.470 -0.285 -0.083 0.274 68 S C -1.361 173.207 174.600 -0.054 0.000 1.121 68 S CA -1.338 56.754 58.200 -0.180 0.000 0.887 68 S CB 3.086 66.263 63.200 -0.038 0.000 1.094 68 S HN 0.098 8.335 8.310 -0.121 0.000 0.474 69 F N 0.939 120.877 119.950 -0.020 0.000 2.556 69 F HA 0.434 4.859 4.527 -0.170 0.000 0.327 69 F C -0.932 174.894 175.800 0.043 0.000 1.059 69 F CA -1.935 55.948 58.000 -0.195 0.000 0.953 69 F CB 4.019 42.570 39.000 -0.748 0.000 1.227 69 F HN 0.266 8.623 8.300 0.096 0.000 0.478 70 T N 1.147 115.877 114.554 0.295 0.000 2.912 70 T HA 0.610 5.401 4.350 0.387 -0.209 0.299 70 T C -1.100 173.891 174.700 0.485 0.000 1.052 70 T CA -0.983 61.323 62.100 0.344 0.000 0.996 70 T CB 2.375 71.343 68.868 0.167 0.000 1.070 70 T HN 0.076 8.455 8.240 0.231 0.000 0.465 71 S N 4.280 120.273 115.700 0.488 0.000 2.526 71 S HA 0.333 4.995 4.470 0.319 0.000 0.293 71 S C -1.762 172.928 174.600 0.149 0.000 1.092 71 S CA -1.711 56.743 58.200 0.424 0.000 0.980 71 S CB 2.116 65.793 63.200 0.794 0.000 1.048 71 S HN 0.583 9.100 8.310 0.345 0.000 0.483 72 T N 9.306 123.951 114.554 0.151 0.000 2.738 72 T HA 0.140 4.498 4.350 0.013 0.000 0.298 72 T C -0.365 174.470 174.700 0.224 0.000 0.962 72 T CA 0.051 62.209 62.100 0.097 0.000 0.972 72 T CB 0.760 69.661 68.868 0.055 0.000 0.928 72 T HN 0.392 8.721 8.240 0.149 0.000 0.474 73 F N 10.307 130.193 119.950 -0.107 0.000 2.660 73 F HA 0.317 4.658 4.527 -0.310 0.000 0.342 73 F C 0.286 176.052 175.800 -0.057 0.000 1.195 73 F CA -3.631 54.276 58.000 -0.155 0.000 1.300 73 F CB -2.879 36.048 39.000 -0.122 0.000 1.616 73 F HN 0.853 9.238 8.300 0.141 0.000 0.592 74 T N 4.648 119.274 114.554 0.120 0.000 2.668 74 T HA -0.205 4.286 4.350 0.082 -0.091 0.258 74 T C 0.252 175.007 174.700 0.093 0.000 1.051 74 T CA 3.347 65.500 62.100 0.088 0.000 1.155 74 T CB 0.239 69.142 68.868 0.060 0.000 0.864 74 T HN -0.400 7.832 8.240 0.093 0.063 0.413 75 E N 0.892 121.160 120.200 0.113 0.000 2.299 75 E HA 0.153 4.537 4.350 0.057 0.000 0.272 75 E C -1.490 175.172 176.600 0.103 0.000 1.043 75 E CA -2.550 53.908 56.400 0.096 0.000 0.895 75 E CB 0.348 30.103 29.700 0.092 0.000 1.011 75 E HN -0.126 8.308 8.360 0.124 0.000 0.432 76 P HA -0.162 4.394 4.420 0.056 -0.103 0.271 76 P C -0.793 176.488 177.300 -0.032 0.000 1.220 76 P CA -0.018 63.099 63.100 0.028 0.000 0.768 76 P CB 0.423 32.132 31.700 0.016 0.000 0.848 77 G N 3.027 111.794 108.800 -0.055 0.000 2.337 77 G HA2 0.040 3.916 3.960 -0.139 0.000 0.298 77 G HA3 0.040 3.819 3.960 -0.301 0.000 0.298 77 G C -2.605 172.173 174.900 -0.202 0.000 1.335 77 G CA -0.019 44.974 45.100 -0.179 0.000 0.875 77 G HN -0.049 8.239 8.290 -0.004 0.000 0.579 78 T N 2.654 117.038 114.554 -0.283 0.000 2.767 78 T HA 0.748 5.262 4.350 -0.078 -0.211 0.288 78 T C -1.052 173.416 174.700 -0.387 0.000 0.963 78 T CA -0.425 61.555 62.100 -0.200 0.000 1.019 78 T CB 1.133 69.931 68.868 -0.116 0.000 0.923 78 T HN 0.088 8.137 8.240 -0.317 0.000 0.468 79 Y N 6.417 126.565 120.300 -0.254 0.000 2.335 79 Y HA 0.200 4.567 4.550 -0.305 0.000 0.338 79 Y C -1.071 174.932 175.900 0.172 0.000 0.977 79 Y CA -1.210 56.676 58.100 -0.356 0.000 1.114 79 Y CB 2.263 39.974 38.460 -1.248 0.000 1.182 79 Y HN 0.428 8.752 8.280 0.073 0.000 0.463 80 T N 6.463 121.264 114.554 0.412 0.000 2.772 80 T HA 0.507 5.185 4.350 0.362 -0.111 0.288 80 T C -1.606 173.230 174.700 0.227 0.000 0.994 80 T CA -0.679 61.609 62.100 0.315 0.000 0.951 80 T CB 1.103 70.016 68.868 0.075 0.000 0.933 80 T HN 0.312 8.718 8.240 0.277 0.000 0.447 81 Y N 5.474 125.640 120.300 -0.223 0.000 2.420 81 Y HA 0.806 5.040 4.550 -0.841 -0.188 0.334 81 Y C -2.348 173.201 175.900 -0.586 0.000 1.094 81 Y CA -3.737 53.909 58.100 -0.757 0.000 1.126 81 Y CB 1.585 39.264 38.460 -1.302 0.000 1.217 81 Y HN 0.744 9.020 8.280 -0.006 0.000 0.462 82 Y N -3.469 116.687 120.300 -0.239 0.000 2.818 82 Y HA 0.451 4.769 4.550 -0.387 0.000 0.322 82 Y C -2.094 173.904 175.900 0.163 0.000 1.323 82 Y CA -3.979 54.040 58.100 -0.135 0.000 1.090 82 Y CB 0.838 39.281 38.460 -0.029 0.000 1.328 82 Y HN 0.456 8.485 8.280 -0.418 0.000 0.482 83 C N 0.287 119.961 119.300 0.623 0.000 2.405 83 C HA 0.472 5.402 4.460 0.445 -0.203 0.365 83 C C 0.972 176.093 174.990 0.218 0.000 1.233 83 C CA -1.141 58.144 59.018 0.444 0.000 2.230 83 C CB 1.310 29.318 27.740 0.446 0.000 2.443 83 C HN 0.540 9.121 8.230 0.585 0.000 0.556 84 E N 4.001 124.285 120.200 0.141 0.000 2.017 84 E HA -0.227 4.110 4.350 -0.023 0.000 0.193 84 E C 0.671 177.221 176.600 -0.084 0.000 0.997 84 E CA 4.864 61.274 56.400 0.017 0.000 0.804 84 E CB -1.475 28.251 29.700 0.043 0.000 0.757 84 E HN 0.451 9.314 8.360 0.171 -0.400 0.448 85 P HA -0.126 4.193 4.420 -0.170 0.000 0.214 85 P C 0.482 177.643 177.300 -0.233 0.000 1.162 85 P CA 2.178 65.110 63.100 -0.281 0.000 0.879 85 P CB -0.171 31.224 31.700 -0.508 0.000 0.786 86 H N -3.327 115.777 119.070 0.057 0.000 2.536 86 H HA 0.213 4.786 4.556 0.028 0.000 0.276 86 H C 1.916 177.266 175.328 0.036 0.000 1.019 86 H CA -1.086 54.995 56.048 0.057 0.000 1.159 86 H CB -0.406 29.415 29.762 0.098 0.000 1.373 86 H HN -0.353 7.696 8.280 -0.384 0.000 0.584 87 R N 1.798 122.301 120.500 0.005 0.000 2.162 87 R HA -0.384 3.899 4.340 -0.197 -0.060 0.245 87 R C 1.397 177.642 176.300 -0.092 0.000 1.129 87 R CA 3.572 59.559 56.100 -0.189 0.000 0.940 87 R CB -0.166 29.862 30.300 -0.453 0.000 0.875 87 R HN -0.815 7.232 8.270 -0.049 0.193 0.437 88 G N -4.531 104.235 108.800 -0.056 0.000 3.337 88 G HA2 0.200 4.150 3.960 -0.015 0.000 0.246 88 G HA3 0.200 4.141 3.960 -0.031 0.000 0.246 88 G C -0.509 174.406 174.900 0.026 0.000 1.131 88 G CA -0.452 44.637 45.100 -0.018 0.000 0.773 88 G HN 0.191 8.446 8.290 -0.058 0.000 0.544 89 A N 0.338 123.195 122.820 0.062 0.000 2.337 89 A HA 0.228 4.576 4.320 0.046 0.000 0.227 89 A C 0.016 177.635 177.584 0.059 0.000 1.259 89 A CA -0.216 51.860 52.037 0.066 0.000 0.870 89 A CB -0.221 18.841 19.000 0.103 0.000 0.927 89 A HN -0.090 7.911 8.150 0.086 0.200 0.497 90 G N -2.146 106.696 108.800 0.069 0.000 2.176 90 G HA2 -0.383 3.617 3.960 0.067 0.000 0.253 90 G HA3 -0.383 3.608 3.960 0.052 0.000 0.253 90 G C -0.476 174.492 174.900 0.113 0.000 0.979 90 G CA -0.075 45.068 45.100 0.071 0.000 0.641 90 G HN -0.085 8.154 8.290 0.067 0.091 0.530 91 M N 3.012 122.711 119.600 0.165 0.000 2.261 91 M HA 0.101 4.731 4.480 0.251 0.000 0.349 91 M C -2.198 174.386 176.300 0.474 0.000 1.305 91 M CA 0.451 55.924 55.300 0.288 0.000 1.240 91 M CB -0.471 32.253 32.600 0.208 0.000 1.394 91 M HN -0.773 7.557 8.290 0.157 0.054 0.438 92 V N 3.509 123.630 119.914 0.345 0.000 3.188 92 V HA 0.518 4.546 4.120 -0.307 -0.092 0.305 92 V C -1.816 173.990 176.094 -0.481 0.000 1.232 92 V CA -2.227 60.010 62.300 -0.105 0.000 1.043 92 V CB 4.760 36.579 31.823 -0.006 0.000 1.068 92 V HN -0.490 7.897 8.190 0.329 0.000 0.439 93 G N -0.209 107.883 108.800 -1.180 0.000 2.695 93 G HA2 0.657 4.453 3.960 -0.442 0.000 0.290 93 G HA3 0.657 3.629 3.960 -1.646 0.000 0.290 93 G C -3.500 170.942 174.900 -0.763 0.000 1.410 93 G CA -0.612 43.829 45.100 -1.097 0.000 0.844 93 G HN 0.565 8.077 8.290 -1.296 0.000 0.478 94 K N -0.517 119.848 120.400 -0.058 0.000 2.435 94 K HA 0.755 5.361 4.320 0.288 -0.113 0.251 94 K C -1.906 174.957 176.600 0.438 0.000 0.954 94 K CA -1.308 55.116 56.287 0.228 0.000 0.820 94 K CB 4.831 37.390 32.500 0.099 0.000 1.292 94 K HN 0.493 8.655 8.250 0.030 0.105 0.436 95 V N 2.717 122.869 119.914 0.395 0.000 2.588 95 V HA 0.400 4.848 4.120 0.297 -0.150 0.304 95 V C -1.564 174.609 176.094 0.131 0.000 1.042 95 V CA -1.379 61.085 62.300 0.273 0.000 0.877 95 V CB 3.942 35.848 31.823 0.138 0.000 0.996 95 V HN 0.647 9.053 8.190 0.360 0.000 0.425 96 V N 8.043 128.024 119.914 0.112 0.000 2.284 96 V HA 0.258 4.526 4.120 0.037 -0.126 0.274 96 V C -1.349 174.792 176.094 0.077 0.000 1.023 96 V CA -1.114 61.227 62.300 0.068 0.000 0.808 96 V CB 1.291 33.153 31.823 0.066 0.000 1.035 96 V HN 0.756 9.038 8.190 0.154 0.000 0.445 97 V N 8.670 128.615 119.914 0.051 0.000 2.508 97 V HA 0.194 4.574 4.120 0.155 -0.167 0.281 97 V C -0.344 175.791 176.094 0.068 0.000 1.041 97 V CA -0.352 62.002 62.300 0.089 0.000 1.016 97 V CB -0.768 31.106 31.823 0.085 0.000 0.984 97 V HN 0.595 8.804 8.190 0.031 0.000 0.478 98 D N 0.000 120.444 120.400 0.074 0.000 6.856 98 D HA 0.000 4.661 4.640 0.035 0.000 0.175 98 D CA 0.000 54.029 54.000 0.049 0.000 0.868 98 D CB 0.000 40.827 40.800 0.046 0.000 0.688 98 D HN 0.000 8.428 8.370 0.097 0.000 0.683